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BDBM50010903

E3L043661
Internal ID: BDB043661
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043661/BDB043661.sdf
Basic Properties
Compound ID
E3L043661
Internal ID
BDB043661
Molecular formula
C31H41F2N7O3
Molecular weight
597.711000
Exact mass
597.323895
XLogP
4.5032
TPSA
131.2400
HBA / HBD
7 / 2
Rotatable bonds
14
Heavy atoms / rings
43 / 4
Activity summary
IC50 unknown 1.70000000 nM
1 activity record(s) imported
InChIKey
RSUAWWYWUMUUTA-UHFFFAOYSA-N
SMILES
CCCc1nc(-c2cccnc2)cn2c(CC(=O)NC(CC3CCCCC3)C(=O)C(F)(F)C(=O)NCC(C)CC)nnc12
Aliases
BDBM50010903 (preferred) 5-cyclohexyl-2,2-difluoro-N-(2-methylbutyl)-3-oxo-4-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)acetyl]amino]pentanamide (source_name) BDBM50010903 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00797 REN
Renin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50010903 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50010903 Open - 10.1021/jm00105a022 PMID: 1992113
PubChem CID44287042 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1nc(-c2cccnc2)cn2c(CC(=O)NC(CC3CCCCC3)C(=O)C(F)(F)C(=O)NCC(C)CC)nnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043661/BDB043661.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043661/BDB043661.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043661/BDB043661.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043661/BDB043661.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043661/BDB043661.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50010903 IC50 1.7 nM Very high DOI: 10.1021/jm00105a022
PMID: 1992113 		1